N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide

C21H19NO6S — CID 68828398

IUPACN-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide
SMILESO=C(/C=C/C1C=CC(O)(NS(=O)(=O)c2cccc(O)c2)C(O)=C1)c1ccccc1
InChIInChI=1S/C21H19NO6S/c23-17-7-4-8-18(14-17)29(27,28)22-21(26)12-11-15(13-20(21)25)9-10-19(24)16-5-2-1-3-6-16/h1-15,22-23,25-26H/b10-9+
InChIKeyCQDQRAQYXQHSCT-MDZDMXLPSA-N
MW413.45 g/mol
LogP2.43
Rot. Bonds6

About N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide

N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide (PubChem CID 68828398) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide
PubChem CID68828398
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC NameN-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide
SMILESO=C(/C=C/C1C=CC(O)(NS(=O)(=O)c2cccc(O)c2)C(O)=C1)c1ccccc1
InChIInChI=1S/C21H19NO6S/c23-17-7-4-8-18(14-17)29(27,28)22-21(26)12-11-15(13-20(21)25)9-10-19(24)16-5-2-1-3-6-16/h1-15,22-23,25-26H/b10-9+
InChIKeyCQDQRAQYXQHSCT-MDZDMXLPSA-N
XLogP2.43
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
CID 68828813
3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide
CID 68828817
(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 22239260
3-hydroxy-N-methylbenzenesulfonamide
CID 20621554
N-(3-hydroxyphenyl)sulfonylacetamide
CID 59267686
ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
3-[(3-hydroxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 22602745
N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10819051
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
N-[(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2692691
benzene-1,3-diol;benzoic acid
CID 53446063

Frequently Asked Questions

What is the IUPAC name of N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide?
The IUPAC name of N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide (CID 68828398) is N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide?
The canonical SMILES for N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide is O=C(/C=C/C1C=CC(O)(NS(=O)(=O)c2cccc(O)c2)C(O)=C1)c1ccccc1.
What is the InChIKey of N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide?
The InChIKey is CQDQRAQYXQHSCT-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-17-7-4-8-18(14-17)29(27,28)22-21(26)12-11-15(13-20(21)25)9-10-19(24)16-5-2-1-3-6-16/h1-15,22-23,25-26H/b10-9+.
What are the key properties of N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide?
N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide is sourced from PubChem (CID 68828398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).